5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine

C17H18N6 — CID 135440607

IUPAC5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(C)cc3)nn12
InChIInChI=1S/C17H18N6/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,18,19)
InChIKeyKCSLWOXSOHGHCR-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.32
Rot. Bonds4

About 5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine

5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (PubChem CID 135440607) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is 5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.

Molecular Properties

Compound Name5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
PubChem CID135440607
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine
SMILESCCCCc1nc2nc[nH]c2c2nc(-c3ccc(C)cc3)nn12
InChIInChI=1S/C17H18N6/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,18,19)
InChIKeyKCSLWOXSOHGHCR-UHFFFAOYSA-N
XLogP3.32
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Vactosertib
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N-(2-phenylethyl)-9H-purin-6-amine
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5-Butyl-8-phenyl-3H-[1,2,4]triazolo[5,1-i]purine
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4-(2-(1H-Imidazol-4-YL)ethylamino)-2-(phenylamino)pyrazolo(1,5-A)(1,3,5)triazine-8-carbonitrile
CID 24779678
N6-Benzyl-9H-purine-2,6-diamine
CID 16409607
CID 138105936
CID 138105936
1H-Purine, 2,6-diphenyl-
CID 11572592
2-tolyl-6-phenyl-9H-purine
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phenyl[4-(9H-purin-6-yl)phenyl]methanamine
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2-phenyl-1-[4-(9H-purin-6-yl)phenyl]ethanamine
CID 11695362

Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The IUPAC name of 5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine (CID 135440607) is 5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine.
What is the SMILES notation for 5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The canonical SMILES for 5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is CCCCc1nc2nc[nH]c2c2nc(-c3ccc(C)cc3)nn12.
What is the InChIKey of 5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
The InChIKey is KCSLWOXSOHGHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6/c1-3-4-5-13-20-16-14(18-10-19-16)17-21-15(22-23(13)17)12-8-6-11(2)7-9-12/h6-10H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine?
5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine has a molecular weight of 306.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-(4-methylphenyl)-1H-[1,2,4]triazolo[5,1-f]purine is sourced from PubChem (CID 135440607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).